Compound Detail
CHEMBL3422029
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Basic Information
| ChEMBL ID | CHEMBL3422029 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IAEJLUQBMQLFKX-WCWDXBQESA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
377.5
MW (Da)
5.24
ALogP
3
HBA
2
HBD
55.5
PSA (Ų)
0.55
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.31
IC50 1 meas. best 5.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor beta CHEMBL242 | EC50 | 7.31 | 7.31 | 49.2 | 1 |
| Estrogen receptor CHEMBL206 | EC50 | 7.06 | 7.06 | 87.8 | 1 |
| Aromatase CHEMBL1978 | IC50 | 5.99 | 5.99 | 1020.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor beta | EC50 | = | 49.2 | nM | 7.31 | Displacement of fluorescein-labeled ES2 from human recombinant ERbeta receptor a... | 25751283 |
| Estrogen receptor | EC50 | = | 87.8 | nM | 7.06 | Displacement of fluorescein-labeled ES2 from human recombinant ERalpha receptor ... | 25751283 |
| Aromatase | IC50 | = | 1020.0 | nM | 5.99 | Inhibition of human recombinant aromatase using 7-methoxy-trifluoromethylcoumari... | 25751283 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25751283 | 10.1021/jm501218e | Estrogen receptor | 2 |
| 25751283 | 10.1021/jm501218e | Aromatase | 1 |
| 25751283 | 10.1021/jm501218e | Estrogen receptor beta | 1 |
Data from ChEMBL 36 via Core Engine